Bifenazate_CONF351_water

Title:	Bifenazate_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344830
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF351_water
O	1.981387	-2.769355	-0.246580
O	2.280725	3.333324	-0.534034
O	2.414601	-1.317600	1.434362
N	2.272096	0.679610	-0.418437
N	2.245575	-0.648495	-0.738923
C	-1.366013	1.392444	-0.129342
C	1.052582	1.356589	-0.364113
C	-0.156935	0.696091	-0.227178
C	-2.630450	0.652063	0.050401
C	1.060002	2.764064	-0.407897
C	-1.340818	2.778213	-0.190887
C	-0.134938	3.458583	-0.330870
C	1.853898	-3.917707	0.623994
C	-2.681329	-0.481500	0.865088
C	-3.804470	1.065371	-0.582577
C	0.463641	-4.484291	0.429348
C	2.949761	-4.898216	0.266797
C	-3.866820	-1.178898	1.041971
C	-4.990227	0.367304	-0.406515
C	-5.027482	-0.757744	0.406533
C	2.222791	-1.567803	0.264090
C	2.357501	4.744198	-0.617555
H	-0.178755	-0.386042	-0.218246
H	-2.256006	3.349520	-0.105778
H	-0.147581	4.539665	-0.364707
H	1.974961	-3.597871	1.659036
H	3.024466	1.170289	-0.876661
H	-1.789748	-0.811901	1.384116
H	-3.788356	1.929334	-1.235530
H	0.327857	-5.351107	1.075921
H	-0.303834	-3.753886	0.688469
H	0.303018	-4.806546	-0.600650
H	2.877178	-5.776756	0.907794
H	3.938433	-4.462048	0.412926
H	2.866563	-5.232005	-0.768711
H	1.867710	-0.915877	-1.641706
H	-3.884571	-2.049105	1.685340
H	-5.886640	0.699900	-0.913822
H	-5.953015	-1.301400	0.543545
H	1.973165	5.225931	0.284594
H	1.816780	5.130107	-1.485156
H	3.411183	4.990551	-0.723669

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.327700
O1	C13	1.446674
O2	C10	1.352824
O2	C22	1.415428
O3	C21	1.211994
N4	N5	1.366484
N4	C7	1.395875
N4	H27	1.008363
N5	C21	1.360765
N5	H36	1.014540
C6	C8	1.398695
C6	C11	1.387364
C6	C9	1.476236
C7	C10	1.408175
C7	C8	1.384897
C8	H23	1.082390
C9	C15	1.396355
C9	C14	1.396878
C10	C12	1.384258
C11	H24	1.082222
C11	C12	1.391634
C12	H25	1.081685
C13	C16	1.513842
C13	H26	1.090075
C13	C17	1.513243
C14	H28	1.083269
C14	C18	1.386737
C15	C19	1.387197
C15	H29	1.083069
C16	H31	1.090712
C16	H32	1.091120
C16	H30	1.089892
C17	H34	1.090444
C17	H35	1.091153
C17	H33	1.089944
C18	H37	1.082358
C18	C20	1.388628
C19	H38	1.082376
C19	C20	1.388585
C20	H39	1.082102
C22	H41	1.092720
C22	H42	1.087288
C22	H40	1.092545

Solvation input


CPCM Dielectric	-0.04106967Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13033762	Eh
Nuclear Repulsion	1746.43901499	Eh
Electronic Energy	-2741.56935261	Eh
One Electron Energy	-4823.01937328	Eh
Two Electron Energy	2081.45002066	Eh
Potential Energy	-1985.90940864	Eh
Kinetic Energy	990.77907102	Eh
Virial Ratio	2.00439176
Dispersion correction	-0.017518746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20000	-0.44783	-0.24783
y	-10.76279	10.94277	0.17998
z	-0.41284	-1.29964	-1.71248
μ [Debye]			4.42186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13033762	Eh
Final Single Point Energy	-995.14785637
CPCM Dielectric	-0.04106967	Eh
Nuclear Repulsion	1746.43901499	Eh
Dispersion correction	-0.017518746	Eh

Report data

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